5-amino-1-N,3-N-bis(ethenyl)benzene-1,3-dicarboxamide;(2S)-2-amino-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;5-amino-2,4,6-triiodo-1-N,3-N-bis(3-oxobut-1-en-2-yl)benzene-1,3-dicarboxamide;1-N,3-N-bis(ethenyl)-5-nitrobenzene-1,3-dicarboxamide;4-chloro-N-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyridine-3-sulfonamide;dimethyl 5-nitrobenzene-1,3-dicarboxylate;(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-nitrobenzene-1,3-dicarboxylic acid;hexahydrate

C112H137ClF2I3N17O39S — CID 158521209

About 5-amino-1-N,3-N-bis(ethenyl)benzene-1,3-dicarboxamide;(2S)-2-amino-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;5-amino-2,4,6-triiodo-1-N,3-N-bis(3-oxobut-1-en-2-yl)benzene-1,3-dicarboxamide;1-N,3-N-bis(ethenyl)-5-nitrobenzene-1,3-dicarboxamide;4-chloro-N-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyridine-3-sulfonamide;dimethyl 5-nitrobenzene-1,3-dicarboxylate;(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-nitrobenzene-1,3-dicarboxylic acid;hexahydrate

5-amino-1-N,3-N-bis(ethenyl)benzene-1,3-dicarboxamide;(2S)-2-amino-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;5-amino-2,4,6-triiodo-1-N,3-N-bis(3-oxobut-1-en-2-yl)benzene-1,3-dicarboxamide;1-N,3-N-bis(ethenyl)-5-nitrobenzene-1,3-dicarboxamide;4-chloro-N-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyridine-3-sulfonamide;dimethyl 5-nitrobenzene-1,3-dicarboxylate;(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-nitrobenzene-1,3-dicarboxylic acid;hexahydrate (PubChem CID 158521209) has the molecular formula C112H137ClF2I3N17O39S and a molecular weight of 2831.64 g/mol. Its IUPAC name is 5-amino-1-N,3-N-bis(ethenyl)benzene-1,3-dicarboxamide;(2S)-2-amino-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;5-amino-2,4,6-triiodo-1-N,3-N-bis(3-oxobut-1-en-2-yl)benzene-1,3-dicarboxamide;1-N,3-N-bis(ethenyl)-5-nitrobenzene-1,3-dicarboxamide;4-chloro-N-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyridine-3-sulfonamide;dimethyl 5-nitrobenzene-1,3-dicarboxylate;(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-nitrobenzene-1,3-dicarboxylic acid;hexahydrate.

Molecular Properties

• Compound Name: 5-amino-1-N,3-N-bis(ethenyl)benzene-1,3-dicarboxamide;(2S)-2-amino-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;5-amino-2,4,6-triiodo-1-N,3-N-bis(3-oxobut-1-en-2-yl)benzene-1,3-dicarboxamide;1-N,3-N-bis(ethenyl)-5-nitrobenzene-1,3-dicarboxamide;4-chloro-N-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyridine-3-sulfonamide;dimethyl 5-nitrobenzene-1,3-dicarboxylate;(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-nitrobenzene-1,3-dicarboxylic acid;hexahydrate
• PubChem CID: 158521209
• Molecular Formula: C112H137ClF2I3N17O39S
• Molecular Weight: 2831.64 g/mol
• Exact Mass: 2829.58
• IUPAC Name: 5-amino-1-N,3-N-bis(ethenyl)benzene-1,3-dicarboxamide;(2S)-2-amino-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;5-amino-2,4,6-triiodo-1-N,3-N-bis(3-oxobut-1-en-2-yl)benzene-1,3-dicarboxamide;1-N,3-N-bis(ethenyl)-5-nitrobenzene-1,3-dicarboxamide;4-chloro-N-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyridine-3-sulfonamide;dimethyl 5-nitrobenzene-1,3-dicarboxylate;(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-nitrobenzene-1,3-dicarboxylic acid;hexahydrate
• SMILES: C=C(NC(=O)c1c(I)c(N)c(I)c(C(=O)NC(=C)C(C)=O)c1I)C(C)=O.C=CNC(=O)c1cc(C(=O)NC=C)cc([N+](=O)[O-])c1.C=CNC(=O)c1cc(N)cc(C(=O)NC=C)c1.COC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1.COc1ccc(C[C@H](N)C(=O)N2CCC(CCF)CC2)cc1.COc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1.COc1ccc(C[C@H](NS(=O)(=O)c2cnccc2Cl)C(=O)N2CCC(CCF)CC2)cc1.O.O.O.O.O.O.O=C(O)c1cc(C(=O)O)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C22H27ClFN3O4S.C17H25FN2O2.C16H14I3N3O4.C15H21NO5.C12H11N3O4.C12H13N3O2.C10H9NO6.C8H5NO6.6H2O/c1-31-18-4-2-17(3-5-18)14-20(22(28)27-12-8-16(6-10-24)9-13-27)26-32(29,30)21-15-25-11-7-19(21)23;1-22-15-4-2-14(3-5-15)12-16(19)17(21)20-10-7-13(6-9-18)8-11-20;1-5(7(3)23)21-15(25)9-11(17)10(13(19)14(20)12(9)18)16(26)22-6(2)8(4)24;1-15(2,3)21-14(19)16-12(13(17)18)9-10-5-7-11(20-4)8-6-10;1-3-13-11(16)8-5-9(12(17)14-4-2)7-10(6-8)15(18)19;1-3-14-11(16)8-5-9(7-10(13)6-8)12(17)15-4-2;1-16-9(12)6-3-7(10(13)17-2)5-8(4-6)11(14)15;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;;;;;;/h2-5,7,11,15-16,20,26H,6,8-10,12-14H2,1H3;2-5,13,16H,6-12,19H2,1H3;1-2,20H2,3-4H3,(H,21,25)(H,22,26);5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18);3-7H,1-2H2,(H,13,16)(H,14,17);3-7H,1-2,13H2,(H,14,16)(H,15,17);3-5H,1-2H3;1-3H,(H,10,11)(H,12,13);6*1H2/t20-;16-;;12-;;;;;;;;;;/m00.0........../s1
• InChIKey: IXWSHHQPAFRPBC-IPDULWGOSA-N
• XLogP: 9.93
• TPSA: 935.42 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 34
• Rotatable Bonds: 41
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2831.64
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-N,3-N-bis(ethenyl)benzene-1,3-dicarboxamide;(2S)-2-amino-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;5-amino-2,4,6-triiodo-1-N,3-N-bis(3-oxobut-1-en-2-yl)benzene-1,3-dicarboxamide;1-N,3-N-bis(ethenyl)-5-nitrobenzene-1,3-dicarboxamide;4-chloro-N-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyridine-3-sulfonamide;dimethyl 5-nitrobenzene-1,3-dicarboxylate;(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-nitrobenzene-1,3-dicarboxylic acid;hexahydrate?

The IUPAC name of 5-amino-1-N,3-N-bis(ethenyl)benzene-1,3-dicarboxamide;(2S)-2-amino-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;5-amino-2,4,6-triiodo-1-N,3-N-bis(3-oxobut-1-en-2-yl)benzene-1,3-dicarboxamide;1-N,3-N-bis(ethenyl)-5-nitrobenzene-1,3-dicarboxamide;4-chloro-N-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyridine-3-sulfonamide;dimethyl 5-nitrobenzene-1,3-dicarboxylate;(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-nitrobenzene-1,3-dicarboxylic acid;hexahydrate (CID 158521209) is 5-amino-1-N,3-N-bis(ethenyl)benzene-1,3-dicarboxamide;(2S)-2-amino-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;5-amino-2,4,6-triiodo-1-N,3-N-bis(3-oxobut-1-en-2-yl)benzene-1,3-dicarboxamide;1-N,3-N-bis(ethenyl)-5-nitrobenzene-1,3-dicarboxamide;4-chloro-N-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyridine-3-sulfonamide;dimethyl 5-nitrobenzene-1,3-dicarboxylate;(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-nitrobenzene-1,3-dicarboxylic acid;hexahydrate.

What is the SMILES notation for 5-amino-1-N,3-N-bis(ethenyl)benzene-1,3-dicarboxamide;(2S)-2-amino-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;5-amino-2,4,6-triiodo-1-N,3-N-bis(3-oxobut-1-en-2-yl)benzene-1,3-dicarboxamide;1-N,3-N-bis(ethenyl)-5-nitrobenzene-1,3-dicarboxamide;4-chloro-N-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyridine-3-sulfonamide;dimethyl 5-nitrobenzene-1,3-dicarboxylate;(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-nitrobenzene-1,3-dicarboxylic acid;hexahydrate?

The canonical SMILES for 5-amino-1-N,3-N-bis(ethenyl)benzene-1,3-dicarboxamide;(2S)-2-amino-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;5-amino-2,4,6-triiodo-1-N,3-N-bis(3-oxobut-1-en-2-yl)benzene-1,3-dicarboxamide;1-N,3-N-bis(ethenyl)-5-nitrobenzene-1,3-dicarboxamide;4-chloro-N-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyridine-3-sulfonamide;dimethyl 5-nitrobenzene-1,3-dicarboxylate;(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-nitrobenzene-1,3-dicarboxylic acid;hexahydrate is C=C(NC(=O)c1c(I)c(N)c(I)c(C(=O)NC(=C)C(C)=O)c1I)C(C)=O.C=CNC(=O)c1cc(C(=O)NC=C)cc([N+](=O)[O-])c1.C=CNC(=O)c1cc(N)cc(C(=O)NC=C)c1.COC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1.COc1ccc(C[C@H](N)C(=O)N2CCC(CCF)CC2)cc1.COc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1.COc1ccc(C[C@H](NS(=O)(=O)c2cnccc2Cl)C(=O)N2CCC(CCF)CC2)cc1.O.O.O.O.O.O.O=C(O)c1cc(C(=O)O)cc([N+](=O)[O-])c1.

What is the InChIKey of 5-amino-1-N,3-N-bis(ethenyl)benzene-1,3-dicarboxamide;(2S)-2-amino-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;5-amino-2,4,6-triiodo-1-N,3-N-bis(3-oxobut-1-en-2-yl)benzene-1,3-dicarboxamide;1-N,3-N-bis(ethenyl)-5-nitrobenzene-1,3-dicarboxamide;4-chloro-N-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyridine-3-sulfonamide;dimethyl 5-nitrobenzene-1,3-dicarboxylate;(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-nitrobenzene-1,3-dicarboxylic acid;hexahydrate?

The InChIKey is IXWSHHQPAFRPBC-IPDULWGOSA-N. The full InChI is InChI=1S/C22H27ClFN3O4S.C17H25FN2O2.C16H14I3N3O4.C15H21NO5.C12H11N3O4.C12H13N3O2.C10H9NO6.C8H5NO6.6H2O/c1-31-18-4-2-17(3-5-18)14-20(22(28)27-12-8-16(6-10-24)9-13-27)26-32(29,30)21-15-25-11-7-19(21)23;1-22-15-4-2-14(3-5-15)12-16(19)17(21)20-10-7-13(6-9-18)8-11-20;1-5(7(3)23)21-15(25)9-11(17)10(13(19)14(20)12(9)18)16(26)22-6(2)8(4)24;1-15(2,3)21-14(19)16-12(13(17)18)9-10-5-7-11(20-4)8-6-10;1-3-13-11(16)8-5-9(12(17)14-4-2)7-10(6-8)15(18)19;1-3-14-11(16)8-5-9(7-10(13)6-8)12(17)15-4-2;1-16-9(12)6-3-7(10(13)17-2)5-8(4-6)11(14)15;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;;;;;;/h2-5,7,11,15-16,20,26H,6,8-10,12-14H2,1H3;2-5,13,16H,6-12,19H2,1H3;1-2,20H2,3-4H3,(H,21,25)(H,22,26);5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18);3-7H,1-2H2,(H,13,16)(H,14,17);3-7H,1-2,13H2,(H,14,16)(H,15,17);3-5H,1-2H3;1-3H,(H,10,11)(H,12,13);6*1H2/t20-;16-;;12-;;;;;;;;;;/m00.0........../s1.

What are the key properties of 5-amino-1-N,3-N-bis(ethenyl)benzene-1,3-dicarboxamide;(2S)-2-amino-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;5-amino-2,4,6-triiodo-1-N,3-N-bis(3-oxobut-1-en-2-yl)benzene-1,3-dicarboxamide;1-N,3-N-bis(ethenyl)-5-nitrobenzene-1,3-dicarboxamide;4-chloro-N-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyridine-3-sulfonamide;dimethyl 5-nitrobenzene-1,3-dicarboxylate;(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-nitrobenzene-1,3-dicarboxylic acid;hexahydrate?

5-amino-1-N,3-N-bis(ethenyl)benzene-1,3-dicarboxamide;(2S)-2-amino-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;5-amino-2,4,6-triiodo-1-N,3-N-bis(3-oxobut-1-en-2-yl)benzene-1,3-dicarboxamide;1-N,3-N-bis(ethenyl)-5-nitrobenzene-1,3-dicarboxamide;4-chloro-N-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyridine-3-sulfonamide;dimethyl 5-nitrobenzene-1,3-dicarboxylate;(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-nitrobenzene-1,3-dicarboxylic acid;hexahydrate has a molecular weight of 2831.64 g/mol, XLogP of 9.93, 41 rotatable bonds, 14 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-N,3-N-bis(ethenyl)benzene-1,3-dicarboxamide;(2S)-2-amino-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;5-amino-2,4,6-triiodo-1-N,3-N-bis(3-oxobut-1-en-2-yl)benzene-1,3-dicarboxamide;1-N,3-N-bis(ethenyl)-5-nitrobenzene-1,3-dicarboxamide;4-chloro-N-[(2S)-1-[4-(2-fluoroethyl)piperidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]pyridine-3-sulfonamide;dimethyl 5-nitrobenzene-1,3-dicarboxylate;(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-nitrobenzene-1,3-dicarboxylic acid;hexahydrate is sourced from PubChem (CID 158521209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).